Browsing by Subject relativistic effects
Showing results 1 to 15 of 15
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Nov-2022 | 01_Ir-NH2_solv | Pikulova, Petra | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -1683.09325779; Eh | |||
 | 29-Nov-2022 | 01_Ir-NH2_vac | Pikulova, Petra | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -1683.09050833; Eh | |||
 | 29-Nov-2022 | 02_Ir-OH_vac | Pikulova, Petra | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -1702.95547650; Eh | |||
 | 29-Nov-2022 | 03_Ir-N3_solv | Pikulova, Petra | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -1791.27071706; Eh | |||
 | 29-Nov-2022 | 03_Ir-N3_vac | Pikulova, Petra | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -1791.26655541; Eh | |||
 | 29-Nov-2022 | 04_Ir-F_vac | Pikulova, Petra | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -1726.98010546; Eh | |||
 | 29-Nov-2022 | 05_Ir-OH2_vac | Pikulova, Petra | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -1703.35332715; Eh | |||
 | 29-Nov-2022 | 06_Ir-Cl_solv | Pikulova, Petra | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -2087.28249576; Eh | |||
 | 29-Nov-2022 | 06_Ir-Cl_vac | Pikulova, Petra | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -2087.27648558; Eh | |||
 | 29-Nov-2022 | 06_Rh-Cl_vac | Pikulova, Petra | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -2093.47085881; Eh | |||
 | 29-Nov-2022 | 07_Ir-NH3_solv | Pikulova, Petra | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -1683.56285653; Eh | |||
 | 29-Nov-2022 | 07_Ir-NH3_vac | Pikulova, Petra | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -1683.50978541; Eh | |||
 | 29-Nov-2022 | 08_Ir-Br_vac | Pikulova, Petra | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -4201.07570109; Eh | |||
 | 29-Nov-2022 | 09_Ir-CH3_vac | Pikulova, Petra | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -1667.01828622; Eh | |||
 | 29-Nov-2022 | 10_Ir-N-d5_vac | Pikulova, Petra | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | GEN | -2093.47085881; Eh |